4-Methoxy-3,3,5-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

Details

• Internal ID: abedcc44-bac2-4b8f-99cc-eb131dde69a3
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 4-methoxy-3,3,5-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
• SMILES (Canonical): CC1=CC2CCC1(C(O2)(C)C)OC
• SMILES (Isomeric): CC1=CC2CCC1(C(O2)(C)C)OC
• InChI: InChI=1S/C11H18O2/c1-8-7-9-5-6-11(8,12-4)10(2,3)13-9/h7,9H,5-6H2,1-4H3
• InChI Key: RIUZOJVLINAWTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.8238	82.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5915	59.15%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9289	92.89%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9144	91.44%
CYP3A4 substrate	+	0.5475	54.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7396	73.96%
CYP3A4 inhibition	-	0.8072	80.72%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	+	0.5109	51.09%
CYP2D6 inhibition	-	0.8661	86.61%
CYP1A2 inhibition	-	0.7291	72.91%
CYP2C8 inhibition	-	0.7637	76.37%
CYP inhibitory promiscuity	-	0.7344	73.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5636	56.36%
Eye corrosion	-	0.9748	97.48%
Eye irritation	+	0.7416	74.16%
Skin irritation	-	0.5569	55.69%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7533	75.33%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5732	57.32%
skin sensitisation	+	0.5518	55.18%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5800	58.00%
Acute Oral Toxicity (c)	III	0.7756	77.56%
Estrogen receptor binding	-	0.8789	87.89%
Androgen receptor binding	-	0.5926	59.26%
Thyroid receptor binding	-	0.8288	82.88%
Glucocorticoid receptor binding	-	0.8444	84.44%
Aromatase binding	-	0.8333	83.33%
PPAR gamma	-	0.7902	79.02%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	-	0.5880	58.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.29%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.04%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	84.13%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.68%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.23%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.77%	100.00%

Plants that contains it

• Mentha canadensis

Cross-Links

• PubChem: 163075515
• LOTUS: LTS0201090
• wikiData: Q105237168